Oxidative Coupling Mechanisms: Current State of Understanding

Ignacio Funes-Ardoiz, Feliu Maseras

Research output: Contribution to journalReview articleResearchpeer-review

48 Citations (Scopus)


© 2017 American Chemical Society. Oxidative coupling reactions, where two electrons are released from the reactants and trapped by an oxidant, have arisen as a versatile alternative to cross-coupling in chemical synthesis. Despite the large number of experimental reports on the process, a clear mechanistic picture is only starting to emerge. In this perspective, we highlight the contribution from density functional theory (DFT) calculations to the computational characterization of this mechanism. Oxidative coupling processes have been reported, differing in both the catalyst (radicals, precious metals, or Earth-abundant metals) and the oxidant. We have found it more useful to classify them according to the oxidant used, as metal-based oxidants and metal-free oxidants seem to favor different mechanistic variations. All steps in the full catalytic cycle are analyzed, and issues concerning selectivity and influence of the oxidant are considered.
Original languageEnglish
Pages (from-to)1161-1172
JournalACS Catalysis
Issue number2
Publication statusPublished - 2 Feb 2018


  • DFT calculations
  • homogeneous catalysis
  • mechanisms
  • oxidant
  • oxidative coupling
  • single electron transfer


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